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Chemical ID: 5854102
Chemical ID:
5854102
Name [?]:
5-(4-tert-butylcyclohexylidene)thiazolidine-2,4-dione
SMILES [?]:
CC(C)(C)C1CCC(=C2C(=O)NC(=O)S2)CC1
InChi [?]:
InChI=1/C13H19NO2S/c1-13(2,3)9-6-4-8(5-7-9)10-11(15)14-12(16)17-10/h9H,4-7H2,1-3H3,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,16,6,17,8,5,9,10,13,2,12,11,14,15/E:(1,2,3)(4,5)(6,7)/rA:17nCCCCCCCCCCONCOSCC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;s10;s12;d13;s9s13;s8;s5s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.06006 |
Area: | 426.198 |
Solvation: | -1.59489 |
Coulombic: | -33.1192 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 253.361 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.25 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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